6W9C

The crystal structure of papain-like protease of SARS CoV-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-18
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	190.786, 110.280, 64.069
Unit cell angles	90.00, 96.22, 90.00

Refinement procedure

Resolution	43.680 - 2.700
R-factor	0.2372
Rwork	0.235
R-free	0.27910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y3q
RMSD bond length	0.005
RMSD bond angle	1.355
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.680	43.680	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.140	0.058	0.585
Rmeas	0.173	0.071	0.769
Rpim	0.099	0.040	0.492
Number of reflections	20799	1163	679
<I/σ(I)>	4.9
Completeness [%]	57.3	62.6	38.4
Redundancy	2.5	2.9	1.9
CC(1/2)		0.991	0.566

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.2 M magnesium acetate, 10% PEG 8000